2-hexyliminobutanoic acid

C10H19NO2 — CID 575036

IUPAC2-hexyliminobutanoic acid
SMILESCCCCCC/N=C(\CC)C(=O)O
InChIInChI=1S/C10H19NO2/c1-3-5-6-7-8-11-9(4-2)10(12)13/h3-8H2,1-2H3,(H,12,13)/b11-9+
InChIKeyDHPOIFBOZJVHRR-PKNBQFBNSA-N
MW185.27 g/mol
LogP2.50
Rot. Bonds7

About 2-hexyliminobutanoic acid

2-hexyliminobutanoic acid (PubChem CID 575036) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is 2-hexyliminobutanoic acid.

Molecular Properties

Compound Name2-hexyliminobutanoic acid
PubChem CID575036
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Name2-hexyliminobutanoic acid
SMILESCCCCCC/N=C(\CC)C(=O)O
InChIInChI=1S/C10H19NO2/c1-3-5-6-7-8-11-9(4-2)10(12)13/h3-8H2,1-2H3,(H,12,13)/b11-9+
InChIKeyDHPOIFBOZJVHRR-PKNBQFBNSA-N
XLogP2.50
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hexyliminobutanoic acid?
The IUPAC name of 2-hexyliminobutanoic acid (CID 575036) is 2-hexyliminobutanoic acid.
What is the SMILES notation for 2-hexyliminobutanoic acid?
The canonical SMILES for 2-hexyliminobutanoic acid is CCCCCC/N=C(\CC)C(=O)O.
What is the InChIKey of 2-hexyliminobutanoic acid?
The InChIKey is DHPOIFBOZJVHRR-PKNBQFBNSA-N. The full InChI is InChI=1S/C10H19NO2/c1-3-5-6-7-8-11-9(4-2)10(12)13/h3-8H2,1-2H3,(H,12,13)/b11-9+.
What are the key properties of 2-hexyliminobutanoic acid?
2-hexyliminobutanoic acid has a molecular weight of 185.27 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyliminobutanoic acid is sourced from PubChem (CID 575036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).